1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 826540
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CCN2Cc3c(OC(C2)c2ccccc2)cccc3)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H34N4O3/c1-30-18-14-29-28(30)27(34)22-11-16-32(17-12-22)26(33)13-15-31-19-23-9-5-6-10-24(23)35-25(20-31)21-7-3-2-4-8-21/h2-10,14,18,22,25,27,34H,11-13,15-17,19-20H2,1H3
• InChIKey: YZAUVLVRPXYSCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: (1-methyl-1H-imidazol-2-yl){1-[3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6953236
• LogD (pH = 7.4): 1.3916174
• Log P: 2.6185544
• 摩尔折射率: 135.856 cm^3
• 极化性: 52.752594 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.96
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6